oxpoconazole_CONF5_water

Title:	oxpoconazole_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211837
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF5_water
Cl	-4.392635	-1.293260	0.293886
O	3.359404	1.579750	0.447383
O	0.079972	-0.614523	1.660950
N	1.797638	-0.029159	0.289004
N	0.274516	-1.711646	-0.308599
N	-0.629655	-2.598422	-2.110031
C	2.216929	1.126968	1.132476
C	2.911728	-0.448644	-0.608787
C	4.025000	0.434709	-0.029480
C	1.182229	2.243927	1.146089
C	2.587444	0.712239	2.557092
C	3.288840	-1.916722	-0.466189
C	2.700724	-0.084838	-2.075755
C	0.798396	2.805646	-0.219860
C	0.710805	-0.736664	0.632224
C	-0.628226	3.371734	-0.237831
C	-1.646703	2.274424	-0.108077
C	-0.011545	-3.019147	0.005120
C	-0.136531	-1.513108	-1.588781
C	-1.958222	1.479417	-1.209144
C	-2.236319	1.959669	1.112678
C	-0.546627	-3.548814	-1.124679
C	-2.806739	0.389540	-1.098882
C	-3.082251	0.868195	1.246692
C	-3.351491	0.085074	0.137828
H	4.565968	-0.082520	0.772021
H	4.750018	0.732684	-0.785775
H	1.573489	3.045087	1.778849
H	0.303489	1.865801	1.667380
H	3.230879	-0.167455	2.582528
H	1.708437	0.495989	3.156779
H	3.121278	1.534527	3.034237
H	3.332516	-2.222696	0.579829
H	4.280508	-2.068543	-0.895392
H	2.610751	-2.584062	-0.995369
H	2.377701	0.948650	-2.200446
H	3.645237	-0.203264	-2.607931
H	1.982891	-0.733562	-2.570775
H	1.497871	3.588833	-0.516160
H	0.863457	2.031149	-0.988180
H	-0.782460	3.909751	-1.175549
H	-0.750748	4.100600	0.567054
H	0.216015	-3.445516	0.967260
H	-0.089597	-0.550277	-2.068460
H	-1.527260	1.710534	-2.176571
H	-2.028363	2.568296	1.984327
H	-0.874714	-4.563088	-1.284928
H	-3.031746	-0.216877	-1.965205
H	-3.519430	0.632940	2.207573

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.734399
O2	C9	1.407670
O2	C7	1.406987
O3	C15	1.212908
N4	C7	1.491268
N4	C8	1.491038
N4	C15	1.341480
N5	C15	1.423406
N5	C18	1.374703
N5	C19	1.359133
N6	C22	1.371516
N6	C19	1.301069
C7	C11	1.529318
C7	C10	1.522625
C8	C9	1.534693
C8	C13	1.526064
C8	C12	1.522432
C9	H26	1.096620
C9	H27	1.089230
C10	C14	1.525999
C10	H28	1.093310
C10	H29	1.089453
C11	H32	1.090323
C11	H30	1.090191
C11	H31	1.085837
C12	H34	1.091178
C12	H33	1.090725
C12	H35	1.088659
C13	H37	1.090569
C13	H36	1.089949
C13	H38	1.086817
C14	C16	1.534936
C14	H40	1.092883
C14	H39	1.091073
C16	C17	1.502738
C16	H42	1.092748
C16	H41	1.092046
C17	C20	1.393352
C17	C21	1.391747
C18	C22	1.357684
C18	H43	1.076702
C19	H44	1.076726
C20	C23	1.385630
C20	H45	1.084001
C21	C24	1.387399
C21	H46	1.083256
C22	H47	1.077995
C23	C25	1.385246
C23	H48	1.081150
C24	C25	1.383961
C24	H49	1.081556

Solvation input


CPCM Dielectric	-0.03505807Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.50872282	Eh
Nuclear Repulsion	2587.54533766	Eh
Electronic Energy	-4101.05406048	Eh
One Electron Energy	-7213.20605355	Eh
Two Electron Energy	3112.15199307	Eh
Potential Energy	-3021.69074483	Eh
Kinetic Energy	1508.18202200	Eh
Virial Ratio	2.00353187
Dispersion correction	-0.034573457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.98143	-28.99678	2.98465
y	11.58494	-10.49063	1.09431
z	-1.47332	1.58608	0.11277
μ [Debye]			8.08530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50872282	Eh
Final Single Point Energy	-1513.54329628
CPCM Dielectric	-0.03505807	Eh
Nuclear Repulsion	2587.54533766	Eh
Dispersion correction	-0.034573457	Eh

Report data

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